2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide

C31H27F3N2O6S — CID 10145618

About 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide

2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide (PubChem CID 10145618) has the molecular formula C31H27F3N2O6S and a molecular weight of 612.63 g/mol. Its IUPAC name is 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide.

Molecular Properties

• Compound Name: 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide
• PubChem CID: 10145618
• Molecular Formula: C31H27F3N2O6S
• Molecular Weight: 612.63 g/mol
• Exact Mass: 612.15
• IUPAC Name: 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide
• SMILES: CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc1)C2
• InChI: InChI=1S/C31H27F3N2O6S/c1-3-41-28-23-10-5-6-11-24(23)29(42-4-2)27-25(28)18-36(30(27)38)21-14-12-19(13-15-21)16-26(37)35-43(39,40)22-9-7-8-20(17-22)31(32,33)34/h5-15,17H,3-4,16,18H2,1-2H3,(H,35,37)
• InChIKey: LOJJCBOUTRHDLE-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.63
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide?

The IUPAC name of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide (CID 10145618) is 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide.

What is the SMILES notation for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide?

The canonical SMILES for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc1)C2.

What is the InChIKey of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide?

The InChIKey is LOJJCBOUTRHDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O6S/c1-3-41-28-23-10-5-6-11-24(23)29(42-4-2)27-25(28)18-36(30(27)38)21-14-12-19(13-15-21)16-26(37)35-43(39,40)22-9-7-8-20(17-22)31(32,33)34/h5-15,17H,3-4,16,18H2,1-2H3,(H,35,37).

What are the key properties of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide?

2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide has a molecular weight of 612.63 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide is sourced from PubChem (CID 10145618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).